[(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate

C39H42Br2O10 — CID 71590928

IUPAC[(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate
SMILESCOc1cc(CC[C@H](C[C@@H](CCc2cc(OC)c(OC)c(OC)c2)OC(=O)c2ccc(Br)cc2)OC(=O)c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C39H42Br2O10/c1-44-32-19-24(20-33(45-2)36(32)48-5)7-17-30(50-38(42)26-9-13-28(40)14-10-26)23-31(51-39(43)27-11-15-29(41)16-12-27)18-8-25-21-34(46-3)37(49-6)35(22-25)47-4/h9-16,19-22,30-31H,7-8,17-18,23H2,1-6H3/t30-,31-/m1/s1
InChIKeyHCMAXMCYOJSNGB-FIRIVFDPSA-N
MW830.56 g/mol
LogP8.67
Rot. Bonds18

About [(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate

[(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate (PubChem CID 71590928) has the molecular formula C39H42Br2O10 and a molecular weight of 830.56 g/mol. Its IUPAC name is [(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate
PubChem CID71590928
Molecular FormulaC39H42Br2O10
Molecular Weight830.56 g/mol
Exact Mass828.11
IUPAC Name[(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate
SMILESCOc1cc(CC[C@H](C[C@@H](CCc2cc(OC)c(OC)c(OC)c2)OC(=O)c2ccc(Br)cc2)OC(=O)c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C39H42Br2O10/c1-44-32-19-24(20-33(45-2)36(32)48-5)7-17-30(50-38(42)26-9-13-28(40)14-10-26)23-31(51-39(43)27-11-15-29(41)16-12-27)18-8-25-21-34(46-3)37(49-6)35(22-25)47-4/h9-16,19-22,30-31H,7-8,17-18,23H2,1-6H3/t30-,31-/m1/s1
InChIKeyHCMAXMCYOJSNGB-FIRIVFDPSA-N
XLogP8.67
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.56
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]benzoate
CID 19861876
N-[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl bromide
CID 115193996
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418016
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
[(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate
CID 11753995
N-[(4-bromophenyl)methyl]-N-methyl-2-(3,4,5-trimethoxyphenyl)acetamide
CID 31145252
2-phenyl-4-(3,4,5-trimethoxyphenyl)butanamide
CID 175712395
3-[2-(3-bromo-4,5-dimethoxyphenyl)ethyl]-4-methylbenzoic acid
CID 159532616
tridecan-5-yl 4-bromobenzoate
CID 603242
2-phenyl-N-[4-(3,4,5-trimethoxyphenyl)butan-2-yl]acetamide
CID 23739276
(3,4,5-trimethoxyphenyl)methyl 2-(4-bromophenoxy)acetate
CID 9095645

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate?
The IUPAC name of [(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate (CID 71590928) is [(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate.
What is the SMILES notation for [(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate?
The canonical SMILES for [(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate is COc1cc(CC[C@H](C[C@@H](CCc2cc(OC)c(OC)c(OC)c2)OC(=O)c2ccc(Br)cc2)OC(=O)c2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of [(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate?
The InChIKey is HCMAXMCYOJSNGB-FIRIVFDPSA-N. The full InChI is InChI=1S/C39H42Br2O10/c1-44-32-19-24(20-33(45-2)36(32)48-5)7-17-30(50-38(42)26-9-13-28(40)14-10-26)23-31(51-39(43)27-11-15-29(41)16-12-27)18-8-25-21-34(46-3)37(49-6)35(22-25)47-4/h9-16,19-22,30-31H,7-8,17-18,23H2,1-6H3/t30-,31-/m1/s1.
What are the key properties of [(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate?
[(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate has a molecular weight of 830.56 g/mol, XLogP of 8.67, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-(4-bromobenzoyl)oxy-1,7-bis(3,4,5-trimethoxyphenyl)heptan-3-yl] 4-bromobenzoate is sourced from PubChem (CID 71590928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).